MassBank Record: UT000266



 9-HpOTrE; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000266
RECORD_TITLE: 9-HpOTrE; LC-ESI-QIT; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo.
LICENSE: CC BY-NC-SA

CH$NAME: 9-HpOTrE CH$NAME: 9S-hydroperoxy-10E,12Z,15Z-octadecatrienoic acid CH$NAME: 9(S)-HpOTrE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O4 CH$EXACT_MASS: 310.21441 CH$SMILES: CCC=CCC=CC=CC(OO)CCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6?,14-11+ CH$LINK: CAS 111004-08-1 CH$LINK: CAYMAN 45120 CH$LINK: LIPIDBANK DFA8050
AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QIT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: IGNORE rel.val. < 0.5 MS$DATA_PROCESSING: WHOLE Analyst 1.4.2
PK$SPLASH: splash10-0570-0591000000-3312604731d107ca26ae PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 98.800 6250.0 41 99.080 15625.0 102 125.200 18750.0 122 149.200 6250.0 41 152.000 6250.0 41 152.160 15625.0 102 167.200 9375.0 61 171.084 81250.0 530 185.109 112500.0 734 209.040 84375.0 550 209.360 9375.0 61 211.053 18750.0 122 211.200 28125.0 183 227.169 153125.0 999 241.120 18750.0 122 247.040 18750.0 122 255.200 9375.0 61 275.280 18750.0 122 277.120 6250.0 41 291.180 15625.0 102 308.800 25000.0 163 309.040 53125.0 347 //